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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 445.5
BDBM60423
Wt: 447.4
BDBM163361
Wt: 463.4
BDBM163463
Wt: 433.4
BDBM163265
Wt: 461.4
BDBM163466
Wt: 451.4
BDBM163468
Wt: 407.4
BDBM163472
Wt: 436.4
BDBM163380
Wt: 421.4
BDBM163474
Wt: 451.4
BDBM163482
Wt: 437.4
BDBM163483
Wt: 423.4
BDBM163484
Wt: 436.4
BDBM163490
Wt: 449.5
BDBM163491
Wt: 421.4
BDBM163492
Displayed 1 to 15 (of 160 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163265
PNG
(US9062048, 9)
Show SMILES FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)[C@@H]3CC[C@@H](CC3)C=C)c2c1
Show InChI InChI=1S/C22H26F3N5O/c1-2-14-3-6-17(7-4-14)30-11-16(12-30)29-20(31)10-26-21-18-9-15(22(23,24)25)5-8-19(18)27-13-28-21/h2,5,8-9,13-14,16-17H,1,3-4,6-7,10-12H2,(H,29,31)(H,26,27,28)/t14-,17+
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n/an/a 9n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163463
PNG
(US9062048, 92)
Show SMILES OC(C=C)[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C23H28F3N5O2/c1-2-20(32)14-3-6-17(7-4-14)31-11-16(12-31)30-21(33)10-27-22-18-9-15(23(24,25)26)5-8-19(18)28-13-29-22/h2,5,8-9,13-14,16-17,20,32H,1,3-4,6-7,10-12H2,(H,30,33)(H,27,28,29)/t14-,17+,20?
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163482
PNG
(US9062048, 108)
Show SMILES OCC[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C22H28F3N5O2/c23-22(24,25)15-3-6-19-18(9-15)21(28-13-27-19)26-10-20(32)29-16-11-30(12-16)17-4-1-14(2-5-17)7-8-31/h3,6,9,13-14,16-17,31H,1-2,4-5,7-8,10-12H2,(H,29,32)(H,26,27,28)/t14-,17+
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n/an/a 19n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163466
PNG
(US9062048, 95)
Show SMILES OC(C#C)[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C23H26F3N5O2/c1-2-20(32)14-3-6-17(7-4-14)31-11-16(12-31)30-21(33)10-27-22-18-9-15(23(24,25)26)5-8-19(18)28-13-29-22/h1,5,8-9,13-14,16-17,20,32H,3-4,6-7,10-12H2,(H,30,33)(H,27,28,29)/t14-,17+,20?
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163483
PNG
(US9062048, 109)
Show SMILES OC[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O2/c22-21(23,24)14-3-6-18-17(7-14)20(27-12-26-18)25-8-19(31)28-15-9-29(10-15)16-4-1-13(11-30)2-5-16/h3,6-7,12-13,15-16,30H,1-2,4-5,8-11H2,(H,28,31)(H,25,26,27)/t13-,16+
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n/an/a 58n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163472
PNG
(US9062048, 101)
Show SMILES FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)C3CCCCC3)c2c1
Show InChI InChI=1S/C20H24F3N5O/c21-20(22,23)13-6-7-17-16(8-13)19(26-12-25-17)24-9-18(29)27-14-10-28(11-14)15-4-2-1-3-5-15/h6-8,12,14-15H,1-5,9-11H2,(H,27,29)(H,24,25,26)
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n/an/a 63n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163484
PNG
(US9062048, 110)
Show SMILES O[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C20H24F3N5O2/c21-20(22,23)12-1-6-17-16(7-12)19(26-11-25-17)24-8-18(30)27-13-9-28(10-13)14-2-4-15(29)5-3-14/h1,6-7,11,13-15,29H,2-5,8-10H2,(H,27,30)(H,24,25,26)/t14-,15+
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163361
PNG
(US9062048, 36)
Show SMILES CC(=C)[C@@H]1CC[C@@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C23H28F3N5O/c1-14(2)15-3-6-18(7-4-15)31-11-17(12-31)30-21(32)10-27-22-19-9-16(23(24,25)26)5-8-20(19)28-13-29-22/h5,8-9,13,15,17-18H,1,3-4,6-7,10-12H2,2H3,(H,30,32)(H,27,28,29)/t15-,18+
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163492
PNG
(US9062048, 119)
Show SMILES CC1CCC(CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O/c1-13-2-5-16(6-3-13)29-10-15(11-29)28-19(30)9-25-20-17-8-14(21(22,23)24)4-7-18(17)26-12-27-20/h4,7-8,12-13,15-16H,2-3,5-6,9-11H2,1H3,(H,28,30)(H,25,26,27)
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n/an/a 82n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM60423
PNG
(US9062048, 118)
Show SMILES CC(C)C1CC[C@@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(C)(F)F
Show InChI InChI=1S/C24H33F2N5O/c1-15(2)16-4-7-19(8-5-16)31-12-18(13-31)30-22(32)11-27-23-20-10-17(24(3,25)26)6-9-21(20)28-14-29-23/h6,9-10,14-16,18-19H,4-5,7-8,11-13H2,1-3H3,(H,30,32)(H,27,28,29)/t16?,19-
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n/an/a 85n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163468
PNG
(US9062048, 97)
Show SMILES CC(O)[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C22H28F3N5O2/c1-13(31)14-2-5-17(6-3-14)30-10-16(11-30)29-20(32)9-26-21-18-8-15(22(23,24)25)4-7-19(18)27-12-28-21/h4,7-8,12-14,16-17,31H,2-3,5-6,9-11H2,1H3,(H,29,32)(H,26,27,28)/t13?,14-,17+
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n/an/a 89n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163491
PNG
(US9062048, 117)
Show SMILES CC(C)[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C23H30F3N5O/c1-14(2)15-3-6-18(7-4-15)31-11-17(12-31)30-21(32)10-27-22-19-9-16(23(24,25)26)5-8-20(19)28-13-29-22/h5,8-9,13-15,17-18H,3-4,6-7,10-12H2,1-2H3,(H,30,32)(H,27,28,29)/t15-,18+
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n/an/a 100n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163490
PNG
(US9062048, 116)
Show SMILES NC[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O/c22-21(23,24)14-3-6-18-17(7-14)20(28-12-27-18)26-9-19(31)29-15-10-30(11-15)16-4-1-13(8-25)2-5-16/h3,6-7,12-13,15-16H,1-2,4-5,8-11,25H2,(H,29,31)(H,26,27,28)/t13-,16+
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n/an/a 240n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163380
PNG
(US9062048, 43)
Show SMILES CN[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O/c1-25-14-3-5-16(6-4-14)30-10-15(11-30)29-19(31)9-26-20-17-8-13(21(22,23)24)2-7-18(17)27-12-28-20/h2,7-8,12,14-16,25H,3-6,9-11H2,1H3,(H,29,31)(H,26,27,28)/t14-,16+
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair
Monocyte chemotactic protein-1 (MCP-1)


(Homo sapiens (Human))
BDBM163474
PNG
(US9062048, 103)
Show SMILES FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)C3CCC(=O)CC3)c2c1
Show InChI InChI=1S/C20H22F3N5O2/c21-20(22,23)12-1-6-17-16(7-12)19(26-11-25-17)24-8-18(30)27-13-9-28(10-13)14-2-4-15(29)5-3-14/h1,6-7,11,13-14H,2-5,8-10H2,(H,27,30)(H,24,25,26)
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Janssen Pharmaceutica NV

US Patent


Assay Description
Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-16...


US Patent US9062048 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP44W1
More data for this
Ligand-Target Pair